6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C26H29N5O3 — CID 73284117

IUPAC6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCN1C(=O)C2C(N=C3N(c4ccc(C)cc4C)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C26H29N5O3/c1-5-34-14-13-29-24(32)22-23(28(4)26(29)33)27-25-30(22)16-21(19-9-7-6-8-10-19)31(25)20-12-11-17(2)15-18(20)3/h6-12,15-16,22-23H,5,13-14H2,1-4H3
InChIKeySTFOPFUBOIMNOD-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.42
Rot. Bonds6

About 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 73284117) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID73284117
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCCOCCN1C(=O)C2C(N=C3N(c4ccc(C)cc4C)C(c4ccccc4)=CN32)N(C)C1=O
InChIInChI=1S/C26H29N5O3/c1-5-34-14-13-29-24(32)22-23(28(4)26(29)33)27-25-30(22)16-21(19-9-7-6-8-10-19)31(25)20-12-11-17(2)15-18(20)3/h6-12,15-16,22-23H,5,13-14H2,1-4H3
InChIKeySTFOPFUBOIMNOD-UHFFFAOYSA-N
XLogP3.42
TPSA68.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413566
6-(3,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283217
6-(2,5-dimethoxyphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283323
6-(3,5-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283000
6-(2,3-dimethylphenyl)-2-(2-ethoxyethyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78413554
6-(3,4-dimethylphenyl)-2-(2-methoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283790
2-(2-methoxyethyl)-6-(2-methoxyphenyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281418
6-(2,4-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283319
6-(2-fluorophenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327540
4-methyl-6-(3-methylphenyl)-2-(2-oxopropyl)-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73283230
6-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73327341
2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid
CID 73402088

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 73284117) is 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CCOCCN1C(=O)C2C(N=C3N(c4ccc(C)cc4C)C(c4ccccc4)=CN32)N(C)C1=O.
What is the InChIKey of 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is STFOPFUBOIMNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-5-34-14-13-29-24(32)22-23(28(4)26(29)33)27-25-30(22)16-21(19-9-7-6-8-10-19)31(25)20-12-11-17(2)15-18(20)3/h6-12,15-16,22-23H,5,13-14H2,1-4H3.
What are the key properties of 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 459.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylphenyl)-2-(2-ethoxyethyl)-4-methyl-7-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 73284117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).